Spectroscopy Simulation
Overview
Skills for computing spectroscopic observables from first principles: vibrational spectra (IR, Raman) and core-level X-ray absorption spectra (XAS/XANES). These connect atomistic simulations to experimental measurements.
Sub-skills
| Skill | Path | Description |
|---|
| Raman & IR Spectroscopy | raman-ir/ | Compute infrared and Raman spectra from Gamma-point phonons. Uses QE ph.x or MACE + finite differences. Includes Born effective charges, dielectric tensors, and Lorentzian broadening. |
| XAS/XANES Spectroscopy |